1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one

C17H23N5O — CID 71856559

IUPAC1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCC1CN(C)c2ccccc2CN1C(=O)CCn1cncn1
InChIInChI=1S/C17H23N5O/c1-3-15-11-20(2)16-7-5-4-6-14(16)10-22(15)17(23)8-9-21-13-18-12-19-21/h4-7,12-13,15H,3,8-11H2,1-2H3
InChIKeyWYACOZPBDLOIQG-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.93
Rot. Bonds4

About 1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one

1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 71856559) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID71856559
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCC1CN(C)c2ccccc2CN1C(=O)CCn1cncn1
InChIInChI=1S/C17H23N5O/c1-3-15-11-20(2)16-7-5-4-6-14(16)10-22(15)17(23)8-9-21-13-18-12-19-21/h4-7,12-13,15H,3,8-11H2,1-2H3
InChIKeyWYACOZPBDLOIQG-UHFFFAOYSA-N
XLogP1.93
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one (CID 71856559) is 1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one is CCC1CN(C)c2ccccc2CN1C(=O)CCn1cncn1.
What is the InChIKey of 1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is WYACOZPBDLOIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-3-15-11-20(2)16-7-5-4-6-14(16)10-22(15)17(23)8-9-21-13-18-12-19-21/h4-7,12-13,15H,3,8-11H2,1-2H3.
What are the key properties of 1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 313.41 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 71856559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).